2-{[3-(4-chlorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 237711
• Molecular Formular: C17H11ClO6
• Molecular Mass: 346.71864
• Monoisotopic Mass: 346.02441575
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)O)cc2)Oc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C17H11ClO6/c18-10-1-3-11(4-2-10)24-15-8-23-14-7-12(22-9-16(19)20)5-6-13(14)17(15)21/h1-8H,9H2,(H,19,20)
• InChIKey: HLGXHKQIONFUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-chlorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(4-chlorophenoxy)-4-oxochromen-7-yl]oxy}acetic acid
• Synonyms: 2-{[3-(4-chlorophenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetic acid

Database IDs

• MDL Number: MFCD02165407
• PubChem SID: 164293621
• PubChem CID: 4178082

CALCULATED PROPERTIES

• Acid pKa: 2.7900689
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.50135875
• LogD (pH = 7.4): -0.34394923
• Log P: 3.1508653
• Molar Refractivity: 84.868 cm^3
• Polarizability: 32.71693 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.588

Product Information

• Purity: 95%